N-[(3R,4R)-1-(2-aminopyrimidin-4-yl)-3-hydroxypiperidin-4-yl]-N-ethyl-2,3-difluorobenzamide

• ChemBase编号: 390754
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: C(=O)(c1c(c(F)ccc1)F)N([C@H]1[C@@H](CN(c2nc(ncc2)N)CC1)O)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)F)[C@@H]1CCN(C[C@H]1O)c1ccnc(n1)N
• InChI: InChI=1S/C18H21F2N5O2/c1-2-25(17(27)11-4-3-5-12(19)16(11)20)13-7-9-24(10-14(13)26)15-6-8-22-18(21)23-15/h3-6,8,13-14,26H,2,7,9-10H2,1H3,(H2,21,22,23)/t13-,14-/m1/s1
• InChIKey: RVMMBOHINZPQJP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2-aminopyrimidin-4-yl)-3-hydroxypiperidin-4-yl]-N-ethyl-2,3-difluorobenzamide
• IUPAC传统名: N-[(3R,4R)-1-(2-aminopyrimidin-4-yl)-3-hydroxypiperidin-4-yl]-N-ethyl-2,3-difluorobenzamide
• 别名: N-[(3R*,4R*)-1-(2-amino-4-pyrimidinyl)-3-hydroxy-4-piperidinyl]-N-ethyl-2,3-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.187605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35225207
• LogD (pH = 7.4): 1.4230812
• Log P: 1.661889
• 摩尔折射率: 98.7821 cm^3
• 极化性: 35.509842 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.17
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4